PC-Compounds ::= {
{
id {
id cid 54583327
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
element {
s,
f,
f,
f,
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 9,
value -1
},
{
aid 11,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
6,
7,
8,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
18,
19,
20,
20,
21,
21,
23,
23,
24,
24,
24,
24,
25,
25,
25,
26,
26,
27,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
39,
39,
39,
40,
40,
40,
41
},
aid2 {
17,
19,
41,
41,
41,
12,
22,
22,
28,
29,
42,
42,
14,
16,
17,
28,
29,
34,
39,
40,
15,
43,
44,
18,
45,
46,
19,
20,
23,
22,
47,
48,
21,
26,
49,
27,
50,
30,
51,
25,
28,
52,
53,
29,
54,
55,
27,
56,
57,
31,
58,
32,
59,
33,
60,
35,
36,
37,
38,
37,
61,
38,
62,
63,
64,
65,
66,
67,
68,
69,
70,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 23,
ltop 17,
lbottom 51,
right 30,
rtop 58,
rbottom 31,
parity opposite,
type planar
},
planar {
left 31,
ltop 30,
lbottom 59,
right 32,
rtop 60,
rbottom 33,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
conformers {
{
x {
{ 32152, 10, -4 },
{ 46188, 10, -4 },
{ 49849, 10, -4 },
{ 59849, 10, -4 },
{ 28115, 10, -4 },
{ 15223, 10, -4 },
{ 32675, 10, -4 },
{ 6475, 10, -4 },
{ 72169, 10, -4 },
{ 63509, 10, -4 },
{ 32152, 10, -4 },
{ 21437, 10, -4 },
{ 107988, 10, -4 },
{ 35259, 10, -4 },
{ 2858, 10, -3 },
{ 2269, 10, -3 },
{ 37988, 10, -4 },
{ 31687, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 25008, 10, -4 },
{ 47988, 10, -4 },
{ 14881, 10, -4 },
{ 7438, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 23533, 10, -4 },
{ 1149, 10, -3 },
{ 52988, 10, -4 },
{ 62988, 10, -4 },
{ 67988, 10, -4 },
{ 77988, 10, -4 },
{ 97988, 10, -4 },
{ 82988, 10, -4 },
{ 82988, 10, -4 },
{ 92988, 10, -4 },
{ 92988, 10, -4 },
{ 112988, 10, -4 },
{ 112988, 10, -4 },
{ 54849, 10, -4 },
{ 63509, 10, -4 },
{ 40728, 10, -4 },
{ 39084, 10, -4 },
{ 23111, 10, -4 },
{ 24755, 10, -4 },
{ 37156, 10, -4 },
{ 35512, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 51088, 10, -4 },
{ 18534, 10, -4 },
{ 10281, 10, -4 },
{ 3802, 10, -4 },
{ 2063, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 49888, 10, -4 },
{ 66088, 10, -4 },
{ 64888, 10, -4 },
{ 79888, 10, -4 },
{ 79888, 10, -4 },
{ 96088, 10, -4 },
{ 96088, 10, -4 },
{ 107619, 10, -4 },
{ 116088, 10, -4 },
{ 118358, 10, -4 },
{ 118358, 10, -4 },
{ 116088, 10, -4 },
{ 107619, 10, -4 }
},
y {
{ 23303, 10, -4 },
{ 133694, 10, -4 },
{ 147354, 10, -4 },
{ 130034, 10, -4 },
{ 82799, 10, -4 },
{ 71232, 10, -4 },
{ 104072, 10, -4 },
{ 80562, 10, -4 },
{ 138694, 10, -4 },
{ 153694, 10, -4 },
{ 39397, 10, -4 },
{ 90242, 10, -4 },
{ 1403, 10, -3 },
{ 48903, 10, -4 },
{ 56346, 10, -4 },
{ 3635, 10, -3 },
{ 3135, 10, -3 },
{ 65851, 10, -4 },
{ 2635, 10, -3 },
{ 4135, 10, -3 },
{ 2135, 10, -3 },
{ 73294, 10, -4 },
{ 3135, 10, -3 },
{ 105035, 10, -4 },
{ 98356, 10, -4 },
{ 3635, 10, -3 },
{ 2635, 10, -3 },
{ 10002, 10, -3 },
{ 89214, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 138694, 10, -4 },
{ 143694, 10, -4 },
{ 45982, 10, -4 },
{ 53782, 10, -4 },
{ 59266, 10, -4 },
{ 51467, 10, -4 },
{ 62931, 10, -4 },
{ 7073, 10, -3 },
{ 4755, 10, -3 },
{ 1515, 10, -3 },
{ 3672, 10, -3 },
{ 110045, 10, -4 },
{ 109192, 10, -4 },
{ 103379, 10, -4 },
{ 95266, 10, -4 },
{ 3945, 10, -3 },
{ 2325, 10, -3 },
{ 1732, 10, -3 },
{ 28059, 10, -4 },
{ 866, 10, -3 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 1959, 10, -3 },
{ 28059, 10, -4 },
{ 2579, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
11,
11,
16,
16,
19,
20,
21,
26,
33,
33,
34,
34,
35,
36
},
aid2 {
17,
19,
16,
17,
19,
20,
21,
26,
27,
27,
35,
36,
37,
38,
37,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 883, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 10
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07B3980400000000000000000000000000162C000003060
0000000000005801F400001F04040000000C08C1DE1432C9B31C1008AC0325F25C0083F0A0610A
3868D83D3864980820B2E09191842008648420E8C8073580000E08000000000001001000000000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2,5-dioxopyrrolidin-1-yl)
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-
ium-3-yl]butanoate;2,2,2-trifluoroacetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-
1,3-benzothiazol-3-ium-3-yl]butanoic acid (2,5-dioxo-1-pyrrolidinyl)
ester;2,2,2-trifluoroacetate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2,5-dioxopyrrolidin-1-yl)
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-b
enzothiazol-3-ium-3-yl]butanoate;2,2,2-trifluoroacetate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2,5-dioxopyrrolidin-1-yl)
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-
ium-3-yl]butanoate;2,2,2-trifluoroacetate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[2,5-bis(oxidanylidene)pyrrolidin-1-yl]
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-
ium-3-yl]butanoate;2,2,2-tris(fluoranyl)ethanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-
1,3-benzothiazol-3-ium-3-yl]butyric acid succinimido
ester;2,2,2-trifluoroacetate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H28N3O4S.C2HF3O2/c1-28(2)21-15-13-20(14-16-21)
8-3-6-11-26-29(22-9-4-5-10-23(22)35-26)19-7-12-27(33)34-30-24(31)17-18-25(30)3
2;3-2(4,5)1(6)7/h3-6,8-11,13-16H,7,12,17-19H2,1-2H3;(H,6,7)/q+1;/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZQPZLDJBNYVEDK-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "603.16509128"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H28F3N3O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "603.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=CC=C(C=C1)C=CC=CC2=[N+](C3=CC=CC=C3S2)CCCC(=O)ON4C
(=O)CCC4=O.C(=O)(C(F)(F)F)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=CC=C(C=C1)/C=C/C=C/C2=[N+](C3=CC=CC=C3S2)CCCC(=O)O
N4C(=O)CCC4=O.C(=O)(C(F)(F)F)[O-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 139, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "603.16509128"
}
},
count {
heavy-atom 42,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}